4-{[5-(propan-2-yl)-1,3-thiazol-2-yl]amino}benzene-1-sulfonamide

• ChemBase ID: 6276
• Molecular Formular: C12H15N3O2S2
• Molecular Mass: 297.3964
• Monoisotopic Mass: 297.06056874
• SMILES: O=S(=O)(N)c1ccc(Nc2sc(cn2)C(C)C)cc1
• Canonical SMILES: CC(c1cnc(s1)Nc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C12H15N3O2S2/c1-8(2)11-7-14-12(18-11)15-9-3-5-10(6-4-9)19(13,16)17/h3-8H,1-2H3,(H,14,15)(H2,13,16,17)
• InChIKey: LPQUJAANWFHCJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(propan-2-yl)-1,3-thiazol-2-yl]amino}benzene-1-sulfonamide
• IUPAC Traditional name: 4-[(5-isopropyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
• Synonyms: 4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMIDE

Database IDs

• PubChem SID: 162103358
• PubChem CID: 5327097

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.714954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.73079
• LogD (pH = 7.4): 2.7393937
• Log P: 2.7396936
• Molar Refractivity: 75.4357 cm^3
• Polarizability: 29.59488 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.48
• LOG S: -3.44
• Solubility (Water): 1.08e-01 g/l

DETAILS

DrugBank - DB08673

Drug information: experimental